4-[(1S,2R,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-5-{[(2R,4S,6R)-4-methoxy-6-methyl-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase编号: 206567
• 分子式: C36H56O13
• 平均质量: 696.82204
• 单一同位素质量: 696.37209185
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@@H](O[C@@H]4O[C@@H](C(OC5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[C@H](C4)OC)C)CC3)(CC[C@@H]12)O)C)C)O
• Canonical SMILES: CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H](C1OC1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C
• InChI: InChI=1S/C36H56O13/c1-18-31(49-32-30(41)29(40)28(39)25(16-37)48-32)24(44-4)14-27(46-18)47-20-5-9-33(2)22-6-10-34(3)21(19-13-26(38)45-17-19)8-12-36(34,43)23(22)7-11-35(33,42)15-20/h13,18,20-25,27-32,37,39-43H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23-,24+,25-,27+,28-,29+,30-,31?,32?,33-,34-,35+,36+/m1/s1
• InChIKey: KWBPKUMWVXUSCA-LWPRSDAFSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-5-{[(2R,4S,6R)-4-methoxy-6-methyl-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2,5-dihydrofuran-2-one
• IUPAC传统名: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-5-{[(2R,4S,6R)-4-methoxy-6-methyl-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one

登记号

• PubChem SID: 164262477
• PubChem CID: 16401635

理论计算性质

• Acid pKa: 7.182632
• 质子受体: 12
• 质子供体: 6
• LogD (pH = 5.5): 0.87534565
• LogD (pH = 7.4): 0.46190777
• Log P: 0.88426405
• 摩尔折射率: 171.6485 cm^3
• 极化性: 69.84269 Å^3
• 极化表面积: 193.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Genuine Natural Compounds